N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C28H31F9N6O — CID 58966444

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 58966444) has the molecular formula C28H31F9N6O and a molecular weight of 638.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 58966444
• Molecular Formula: C28H31F9N6O
• Molecular Weight: 638.58 g/mol
• Exact Mass: 638.24
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCC1COC
• InChI: InChI=1S/C28H31F9N6O/c1-4-24(43-9-5-6-22(43)16-44-3)23-8-7-19(26(29,30)31)12-18(23)15-42(25-38-40-41(2)39-25)14-17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h7-8,10-13,22,24H,4-6,9,14-16H2,1-3H3
• InChIKey: URUUDVINLRLYMX-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 58966444) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCC1COC.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is URUUDVINLRLYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F9N6O/c1-4-24(43-9-5-6-22(43)16-44-3)23-8-7-19(26(29,30)31)12-18(23)15-42(25-38-40-41(2)39-25)14-17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h7-8,10-13,22,24H,4-6,9,14-16H2,1-3H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 638.58 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[2-(methoxymethyl)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 58966444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).